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  <div class="section" id="calc-crystal-space-group-py">
<h1>calc_crystal_space_group.py<a class="headerlink" href="#calc-crystal-space-group-py" title="Permalink to this headline">¶</a></h1>
<div class="section" id="module-iprPy.calculation.crystal_space_group.calc_crystal_space_group">
<span id="calculation-script-functions"></span><h2>Calculation script functions<a class="headerlink" href="#module-iprPy.calculation.crystal_space_group.calc_crystal_space_group" title="Permalink to this headline">¶</a></h2>
<dl class="function">
<dt id="iprPy.calculation.crystal_space_group.calc_crystal_space_group.crystal_space_group">
<code class="sig-name descname">crystal_space_group</code><span class="sig-paren">(</span><em class="sig-param">system</em>, <em class="sig-param">symprec=1e-05</em>, <em class="sig-param">to_primitive=False</em>, <em class="sig-param">no_idealize=False</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.calculation.crystal_space_group.calc_crystal_space_group.crystal_space_group" title="Permalink to this definition">¶</a></dt>
<dd><p>Uses spglib to evaluate space group information for a given system.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>system</strong> (<em>atomman.System</em>) – The system to analyze.</p></li>
<li><p><strong>symprec</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#float" title="(in Python v3.8)"><em>float</em></a>) – Absolute length tolerance to use in identifying symmetry of atomic
sites and system boundaries.</p></li>
<li><p><strong>to_primitive</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.8)"><em>bool</em></a>) – Indicates if the returned unit cell is conventional (False) or
primitive (True). Default value is False.</p></li>
<li><p><strong>no_idealize</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.8)"><em>bool</em></a>) – Indicates if the atom positions in the returned unit cell are averaged
(True) or idealized based on the structure (False).  Default value is
False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Results dictionary containing space group information and an associated
unit cell system.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#dict" title="(in Python v3.8)">dict</a></p>
</dd>
</dl>
</dd></dl>

<dl class="function">
<dt id="iprPy.calculation.crystal_space_group.calc_crystal_space_group.main">
<code class="sig-name descname">main</code><span class="sig-paren">(</span><em class="sig-param">*args</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.calculation.crystal_space_group.calc_crystal_space_group.main" title="Permalink to this definition">¶</a></dt>
<dd><p>Main function called when script is executed directly.</p>
</dd></dl>

<dl class="function">
<dt id="iprPy.calculation.crystal_space_group.calc_crystal_space_group.process_input">
<code class="sig-name descname">process_input</code><span class="sig-paren">(</span><em class="sig-param">input_dict</em>, <em class="sig-param">UUID=None</em>, <em class="sig-param">build=True</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.calculation.crystal_space_group.calc_crystal_space_group.process_input" title="Permalink to this definition">¶</a></dt>
<dd><p>Processes str input parameters, assigns default values if needed, and
generates new, more complex terms as used by the calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>input_dict</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#dict" title="(in Python v3.8)"><em>dict</em></a>) – Dictionary containing the calculation input parameters with string
values.  The allowed keys depends on the calculation style.</p></li>
<li><p><strong>UUID</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a><em>, </em><em>optional</em>) – Unique identifier to use for the calculation instance.  If not
given and a ‘UUID’ key is not in input_dict, then a random UUID4
hash tag will be assigned.</p></li>
<li><p><strong>build</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.8)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if all complex terms are to be built.  A value of False
allows for default values to be assigned even if some inputs
required by the calculation are incomplete.  (Default is True.)</p></li>
</ul>
</dd>
</dl>
</dd></dl>

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